data_30626 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of conotoxin MiXXVIIA ; _BMRB_accession_number 30626 _BMRB_flat_file_name bmr30626.str _Entry_type original _Submission_date 2019-07-06 _Accession_date 2019-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Daly N. L. . 2 Dekan Z. . . 3 Jin A. H. . 4 Alewood P. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 "13C chemical shifts" 2 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-09 original BMRB . stop_ _Original_release_date 2019-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conotoxin phi-MiXXVIIA from the Superfamily G2 Employs a Novel Cysteine Framework that Mimics Granulin and Displays Anti-Apoptotic Activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28984021 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jin A. H. . 2 Dekan Z. . . 3 Smout M. J. . 4 Wilson D. . . 5 Dutertre S. . . 6 Vetter I. . . 7 Lewis R. J. . 8 Loukas A. . . 9 Daly N. L. . 10 Alewood P. F. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 56 _Journal_issue . _Journal_ASTM ACIEAY _Journal_ISSN 1521-3773 _Journal_CSD 0179 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14973 _Page_last 14976 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Conopeptide phi-MiXXVIIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3422.695 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; EDCGSDCMPCGGECCCEPNS CIDGTCHHESSPN ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 CYS 4 GLY 5 SER 6 ASP 7 CYS 8 MET 9 PRO 10 CYS 11 GLY 12 GLY 13 GLU 14 CYS 15 CYS 16 CYS 17 GLU 18 PRO 19 ASN 20 SER 21 CYS 22 ILE 23 ASP 24 GLY 25 THR 26 CYS 27 HIS 28 HIS 29 GLU 30 SER 31 SER 32 PRO 33 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Soldier cone' 69564 Eukaryota Metazoa Conus miles stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM phi-MiXXVIIA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM phi-MiXXVIIA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 5 . pH pressure 1 . atm temperature 290 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLU HA H 3.892 0.000 . 2 1 1 GLU HB2 H 1.954 0.000 . 3 1 1 GLU HB3 H 1.954 0.000 . 4 1 1 GLU HG2 H 2.267 0.000 . 5 1 1 GLU HG3 H 2.267 0.000 . 6 2 2 ASP H H 8.798 0.001 . 7 2 2 ASP HA H 4.666 0.000 . 8 2 2 ASP HB2 H 2.583 0.000 . 9 2 2 ASP HB3 H 2.729 0.000 . 10 3 3 CYS H H 8.682 0.001 . 11 3 3 CYS HA H 4.662 0.000 . 12 3 3 CYS HB2 H 2.487 0.000 . 13 3 3 CYS HB3 H 2.735 0.000 . 14 4 4 GLY H H 8.416 0.006 . 15 4 4 GLY HA2 H 3.816 0.000 . 16 4 4 GLY HA3 H 3.941 0.000 . 17 4 4 GLY N N 109.089 0.000 . 18 5 5 SER H H 8.240 0.000 . 19 5 5 SER HA H 4.039 0.000 . 20 5 5 SER HB2 H 3.706 0.000 . 21 5 5 SER HB3 H 3.706 0.000 . 22 6 6 ASP H H 8.782 0.000 . 23 6 6 ASP HA H 4.502 0.000 . 24 6 6 ASP HB2 H 2.959 0.000 . 25 6 6 ASP HB3 H 2.959 0.000 . 26 7 7 CYS H H 7.605 0.016 . 27 7 7 CYS HA H 5.221 0.020 . 28 7 7 CYS HB2 H 2.121 0.000 . 29 7 7 CYS HB3 H 3.346 0.000 . 30 7 7 CYS CA C 55.834 0.000 . 31 7 7 CYS N N 115.318 0.000 . 32 8 8 MET H H 8.319 0.002 . 33 8 8 MET HA H 4.988 0.000 . 34 8 8 MET HB2 H 1.956 0.000 . 35 8 8 MET HB3 H 1.877 0.000 . 36 8 8 MET HG2 H 2.470 0.000 . 37 8 8 MET HG3 H 2.470 0.000 . 38 8 8 MET N N 124.002 0.000 . 39 9 9 PRO HA H 4.425 0.002 . 40 9 9 PRO HB2 H 2.079 0.004 . 41 9 9 PRO HB3 H 2.079 0.004 . 42 9 9 PRO HG2 H 1.846 0.007 . 43 9 9 PRO HG3 H 1.846 0.007 . 44 9 9 PRO HD2 H 3.663 0.002 . 45 9 9 PRO HD3 H 3.663 0.002 . 46 10 10 CYS H H 8.670 0.001 . 47 10 10 CYS HA H 4.636 0.000 . 48 10 10 CYS HB2 H 2.474 0.000 . 49 10 10 CYS HB3 H 2.909 0.000 . 50 11 11 GLY H H 9.191 0.005 . 51 11 11 GLY HA2 H 3.744 0.000 . 52 11 11 GLY HA3 H 3.912 0.000 . 53 11 11 GLY N N 118.266 0.000 . 54 12 12 GLY H H 8.555 0.011 . 55 12 12 GLY HA2 H 4.016 0.000 . 56 12 12 GLY HA3 H 3.633 0.000 . 57 12 12 GLY N N 108.602 0.000 . 58 13 13 GLU H H 7.356 0.015 . 59 13 13 GLU HB2 H 2.065 0.000 . 60 13 13 GLU HB3 H 1.848 0.000 . 61 13 13 GLU HG2 H 2.272 0.000 . 62 13 13 GLU HG3 H 2.272 0.000 . 63 13 13 GLU N N 117.712 0.000 . 64 14 14 CYS H H 8.712 0.002 . 65 14 14 CYS HA H 4.653 0.000 . 66 14 14 CYS HB2 H 2.479 0.000 . 67 14 14 CYS HB3 H 2.778 0.000 . 68 15 15 CYS H H 9.117 0.011 . 69 15 15 CYS HA H 4.968 0.000 . 70 15 15 CYS HB2 H 2.643 0.000 . 71 15 15 CYS HB3 H 2.864 0.000 . 72 15 15 CYS N N 125.473 0.000 . 73 16 16 CYS H H 9.641 0.004 . 74 16 16 CYS HA H 4.966 0.000 . 75 16 16 CYS HB2 H 2.769 0.000 . 76 16 16 CYS HB3 H 2.996 0.000 . 77 16 16 CYS N N 131.027 0.000 . 78 17 17 GLU H H 8.441 0.002 . 79 17 17 GLU HA H 4.358 0.000 . 80 17 17 GLU HB2 H 2.025 0.000 . 81 17 17 GLU HB3 H 1.879 0.000 . 82 17 17 GLU HG2 H 2.529 0.000 . 83 17 17 GLU HG3 H 2.529 0.000 . 84 18 18 PRO HA H 4.535 0.002 . 85 18 18 PRO HB2 H 2.054 0.000 . 86 18 18 PRO HB3 H 2.163 0.000 . 87 18 18 PRO HG2 H 1.807 0.002 . 88 18 18 PRO HG3 H 1.462 0.003 . 89 18 18 PRO HD2 H 3.341 0.001 . 90 18 18 PRO HD3 H 3.341 0.001 . 91 19 19 ASN H H 8.656 0.001 . 92 19 19 ASN HA H 4.562 0.000 . 93 19 19 ASN HB2 H 2.559 0.000 . 94 19 19 ASN HB3 H 2.559 0.000 . 95 19 19 ASN HD21 H 6.917 0.000 . 96 19 19 ASN HD22 H 7.117 0.000 . 97 20 20 SER H H 8.211 0.001 . 98 20 20 SER HA H 4.559 0.000 . 99 20 20 SER HB2 H 3.503 0.000 . 100 20 20 SER HB3 H 3.576 0.000 . 101 21 21 CYS H H 9.057 0.006 . 102 21 21 CYS HA H 4.991 0.000 . 103 21 21 CYS HB2 H 2.364 0.000 . 104 21 21 CYS HB3 H 3.157 0.000 . 105 21 21 CYS N N 126.326 0.000 . 106 22 22 ILE H H 8.853 0.003 . 107 22 22 ILE HA H 4.156 0.000 . 108 22 22 ILE HB H 1.170 0.000 . 109 22 22 ILE HG12 H 0.445 0.000 . 110 22 22 ILE HG13 H 0.812 0.000 . 111 22 22 ILE HG2 H 0.608 0.000 . 112 23 23 ASP H H 9.473 0.005 . 113 23 23 ASP HA H 4.243 0.000 . 114 23 23 ASP HB2 H 2.674 0.000 . 115 23 23 ASP HB3 H 3.038 0.000 . 116 23 23 ASP N N 126.911 0.000 . 117 24 24 GLY H H 8.265 0.003 . 118 24 24 GLY HA2 H 3.332 0.000 . 119 24 24 GLY HA3 H 3.946 0.000 . 120 25 25 THR H H 7.553 0.014 . 121 25 25 THR HA H 4.378 0.001 . 122 25 25 THR HB H 3.894 0.000 . 123 25 25 THR HG2 H 0.948 0.000 . 124 25 25 THR CA C 63.587 0.000 . 125 25 25 THR N N 113.377 0.000 . 126 26 26 CYS H H 8.972 0.007 . 127 26 26 CYS HA H 4.864 0.000 . 128 26 26 CYS HB2 H 2.753 0.000 . 129 26 26 CYS HB3 H 2.892 0.000 . 130 26 26 CYS N N 125.794 0.000 . 131 27 27 HIS H H 9.579 0.011 . 132 27 27 HIS HA H 4.535 0.000 . 133 27 27 HIS HB2 H 3.173 0.000 . 134 27 27 HIS HB3 H 3.080 0.000 . 135 27 27 HIS HD2 H 7.223 0.000 . 136 27 27 HIS HE1 H 8.533 0.000 . 137 27 27 HIS N N 129.982 0.000 . 138 28 28 HIS H H 8.853 0.007 . 139 28 28 HIS HA H 4.720 0.000 . 140 28 28 HIS HB2 H 3.011 0.000 . 141 28 28 HIS HB3 H 3.011 0.000 . 142 28 28 HIS HD2 H 7.100 0.000 . 143 28 28 HIS HE1 H 8.476 0.000 . 144 28 28 HIS N N 123.693 0.000 . 145 29 29 GLU H H 8.287 0.001 . 146 29 29 GLU HA H 4.315 0.000 . 147 29 29 GLU HB2 H 1.952 0.000 . 148 29 29 GLU HB3 H 1.764 0.000 . 149 29 29 GLU HG2 H 2.342 0.000 . 150 29 29 GLU HG3 H 2.342 0.000 . 151 30 30 SER H H 8.393 0.001 . 152 30 30 SER HA H 4.319 0.000 . 153 30 30 SER HB2 H 3.709 0.000 . 154 30 30 SER HB3 H 3.709 0.000 . 155 31 31 SER H H 8.064 0.001 . 156 31 31 SER HA H 4.425 0.000 . 157 31 31 SER HB2 H 3.609 0.000 . 158 31 31 SER HB3 H 3.609 0.000 . 159 32 32 PRO HA H 4.320 0.001 . 160 32 32 PRO HB2 H 2.135 0.001 . 161 32 32 PRO HB3 H 2.135 0.001 . 162 32 32 PRO HG2 H 1.889 0.002 . 163 32 32 PRO HG3 H 1.889 0.002 . 164 32 32 PRO HD2 H 3.637 0.001 . 165 32 32 PRO HD3 H 3.637 0.001 . 166 33 33 ASN H H 8.077 0.001 . 167 33 33 ASN HA H 4.451 0.000 . 168 33 33 ASN HB2 H 2.617 0.000 . 169 33 33 ASN HB3 H 2.674 0.000 . 170 33 33 ASN HD21 H 6.755 0.000 . 171 33 33 ASN HD22 H 7.452 0.013 . 172 33 33 ASN ND2 N 112.647 0.000 . stop_ save_